CID 6481482

[(3as,6ar,9ar,9bs)-3,6,9-trimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C19H24O4
SMILES
CC(C)C(=O)OC1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3
InChI
InChI=1S/C19H24O4/c1-9(2)18(20)22-15-8-14-10(3)6-7-13-11(4)19(21)23-17(13)16(14)12(15)5/h9,13-17H,3-8H2,1-2H3/t13-,14-,15?,16-,17-/m0/s1
InChIKey
AKXLMIWFRPOECM-RYVYUVHZSA-N
Compound name
[(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16745 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 172.9
[M+Na]+ 339.15667 178.1
[M-H]- 315.16017 179.6
[M+NH4]+ 334.20127 190.9
[M+K]+ 355.13061 177.3
[M+H-H2O]+ 299.16471 170.5
[M+HCOO]- 361.16565 186.2
[M+CH3COO]- 375.18130 211.3
[M+Na-2H]- 337.14212 167.5
[M]+ 316.16690 168.9
[M]- 316.16800 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.